MMsINC Database Search


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MMsINC code: MMs02146962

Type: Ionized
Formula: C₁₄H₁₁O₃S-

SMILES:

S(c1ccccc1C(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C14H12O3S/c1-17-10-6-8-11(9-7-10)18-13-5-3-2-4-12(13)14(15)16/h2-9H,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2168 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -4.51037	SlogP: 2.2099	Reactive groups: 0

Topological Properties
Globularity: 0.0986629	Sterimol/B1: 2.61942	Sterimol/B2: 4.33537	Sterimol/B3: 4.78625
Sterimol/B4: 5.03487	Sterimol/L: 13.8867

Surface and Volume Properties
Accessible surface: 465.849	Positive charged surface: 246.759	Negative charged surface: 219.09	Volume: 241
Hydrophobic surface: 350.94	Hydrophilic surface: 114.909

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02146961
MAYBRIDGE-ZINC00173109